Geometry & MOs

Info

ID:

132581

PubChem CID:

51382794

Reduced:

BrClN2O3H15C22 (1)

Stoich.:

ABC2D3E15F22 (1)

Weight, g/mol:

499.180387

ΔHf, kcal/mol:

11.3

Dipole, Da:

3.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.575541

Charge, e:

 1

Chem-info

IUPAC name:

(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-14-methylsulfanyl-8-oxa-13,15,17-triaza-12-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),14-hexaene

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)N=CC4=C(C(=CC(=C4)Cl)OC)[O-])Br

DOS

IR

Vibrations